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Title: New insights into the design of conjugated polymers for intramolecular singlet fission

Abstract

Singlet fission (SF), a multiple exciton generation process which generates two triplet excitons after the absorption of one photon, can potentially enable more efficient solar cell designs, by harvesting energy normally lost as heat. While low-bandgap conjugated polymers are the highly promising candidates for efficient SF-based solar cells, few polymer materials capable of SF have been reported because the SF process in polymer chains is poorly understood. Using transient spectroscopy, we demonstrate a new, highly efficient (triplet yield of 160~200%) isoindigo-based donor-acceptor polymer and show that the triplet pairs are directly emissive and exhibit a time dependent energy evolution. Importantly, aggregation in poor solvents and in films significantly lowers the singlet energy, suppressing triplet formation because the energy conservation criterion is no longer met. These results suggest a new design rule for developing intramolecular SF capable low-bandgap conjugated polymers whereby inter-chain interactions must be carefully engineered.

Authors:
 [1];  [1];  [1]; ORCiD logo [2];  [1];  [3];  [4]; ORCiD logo [1]; ORCiD logo [5]
  1. Wuhan Univ. of Technology (China). State Key Lab. of Advanced Technology for Materials Synthesis and Processing, School of Chemistry, Chemical Engineering and Life Science
  2. Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
  3. Peking Univ., Beijing (China). Beijing National Lab. for Molecular Sciences (BNLMS), Key Lab. of Bioorganic Chemistry and Molecular Engineering of Ministry of Education; Key Lab. of Polymer Chemistry and Physics of Ministry of Education; Center of Soft Matter Science and Engineering; College of Chemistry and Molecular Engineering
  4. Peking Univ., Beijing (China). Beijing National Lab. for Molecular Sciences (BNLMS), Key Lab. of Bioorganic Chemistry and Molecular Engineering of Ministry of Education; Key Lab. of Polymer Chemistry and Physics of Ministry of Education; Center of Soft Matter Science and Engineering; College of Chemistry and Molecular Engineering
  5. Wuhan Univ. of Technology (China). State Key Lab. of Advanced Technology for Materials Synthesis and Processing, School of Chemistry, Chemical Engineering and Life Science; Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); Wuhan University of Technology
OSTI Identifier:
1474070
Report Number(s):
BNL-209083-2018-JAAM
Journal ID: ISSN 2041-1723
Grant/Contract Number:  
SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 36 MATERIALS SCIENCE; 14 SOLAR ENERGY; 25 ENERGY STORAGE

Citation Formats

Hu, Jiahua, Xu, Ke, Shen, Lei, Wu, Qin, He, Guiying, Wang, Jie-Yu, Pei, Jian, Xia, Jianlong, and Sfeir, Matthew Y. New insights into the design of conjugated polymers for intramolecular singlet fission. United States: N. p., 2018. Web. doi:10.1038/s41467-018-05389-w.
Hu, Jiahua, Xu, Ke, Shen, Lei, Wu, Qin, He, Guiying, Wang, Jie-Yu, Pei, Jian, Xia, Jianlong, & Sfeir, Matthew Y. New insights into the design of conjugated polymers for intramolecular singlet fission. United States. https://doi.org/10.1038/s41467-018-05389-w
Hu, Jiahua, Xu, Ke, Shen, Lei, Wu, Qin, He, Guiying, Wang, Jie-Yu, Pei, Jian, Xia, Jianlong, and Sfeir, Matthew Y. Tue . "New insights into the design of conjugated polymers for intramolecular singlet fission". United States. https://doi.org/10.1038/s41467-018-05389-w. https://www.osti.gov/servlets/purl/1474070.
@article{osti_1474070,
title = {New insights into the design of conjugated polymers for intramolecular singlet fission},
author = {Hu, Jiahua and Xu, Ke and Shen, Lei and Wu, Qin and He, Guiying and Wang, Jie-Yu and Pei, Jian and Xia, Jianlong and Sfeir, Matthew Y.},
abstractNote = {Singlet fission (SF), a multiple exciton generation process which generates two triplet excitons after the absorption of one photon, can potentially enable more efficient solar cell designs, by harvesting energy normally lost as heat. While low-bandgap conjugated polymers are the highly promising candidates for efficient SF-based solar cells, few polymer materials capable of SF have been reported because the SF process in polymer chains is poorly understood. Using transient spectroscopy, we demonstrate a new, highly efficient (triplet yield of 160~200%) isoindigo-based donor-acceptor polymer and show that the triplet pairs are directly emissive and exhibit a time dependent energy evolution. Importantly, aggregation in poor solvents and in films significantly lowers the singlet energy, suppressing triplet formation because the energy conservation criterion is no longer met. These results suggest a new design rule for developing intramolecular SF capable low-bandgap conjugated polymers whereby inter-chain interactions must be carefully engineered.},
doi = {10.1038/s41467-018-05389-w},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United States},
year = {Tue Jul 31 00:00:00 EDT 2018},
month = {Tue Jul 31 00:00:00 EDT 2018}
}

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Cited by: 79 works
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  • Sanders, Samuel N.; Kumarasamy, Elango; Pun, Andrew B.
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Fine-Tuned Photoactive and Interconnection Layers for Achieving over 13% Efficiency in a Fullerene-Free Tandem Organic Solar Cell
journal, May 2017

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Elucidation of Excitation Energy Dependent Correlated Triplet Pair Formation Pathways in an Endothermic Singlet Fission System
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Long-Lived Correlated Triplet Pairs in a π-Stacked Crystalline Pentacene Derivative
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A transferable model for singlet-fission kinetics
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Enabling singlet fission by controlling intramolecular charge transfer in π-stacked covalent terrylenediimide dimers
journal, August 2016

  • Margulies, Eric A.; Miller, Claire E.; Wu, Yilei
  • Nature Chemistry, Vol. 8, Issue 12
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Unified model for singlet fission within a non-conjugated covalent pentacene dimer
journal, May 2017

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The entangled triplet pair state in acene and heteroacene materials
journal, July 2017

  • Yong, Chaw Keong; Musser, Andrew J.; Bayliss, Sam L.
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15953

Strongly exchange-coupled triplet pairs in an organic semiconductor
journal, October 2016

  • Weiss, Leah R.; Bayliss, Sam L.; Kraffert, Felix
  • Nature Physics, Vol. 13, Issue 2
  • DOI: 10.1038/nphys3908

Quintet multiexciton dynamics in singlet fission
journal, October 2016

  • Tayebjee, Murad J. Y.; Sanders, Samuel N.; Kumarasamy, Elango
  • Nature Physics, Vol. 13, Issue 2
  • DOI: 10.1038/nphys3909

The exciton dynamics in tetracene thin films
journal, January 2013

  • Tayebjee, Murad J. Y.; Clady, Raphaël G. C. R.; Schmidt, Timothy W.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 35
  • DOI: 10.1039/c3cp52609g

Triplet-triplet extinction coefficients via energy transfer
journal, January 1971


Natural transition orbitals
journal, March 2003

  • Martin, Richard L.
  • The Journal of Chemical Physics, Vol. 118, Issue 11
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Solar conversion efficiency of photovoltaic and photoelectrolysis cells with carrier multiplication absorbers
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  • Journal of Applied Physics, Vol. 100, Issue 7
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Distinct properties of the triplet pair state from singlet fission
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  • Trinh, M. Tuan; Pinkard, Andrew; Pun, Andrew B.
  • Science Advances, Vol. 3, Issue 7
  • DOI: 10.1126/sciadv.1700241

Charge Transfer–Mediated Singlet Fission
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Theory of Singlet Fission in Polyenes, Acene Crystals and Covalently Linked Acene Dimers
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Revealing the Nature of Singlet Fission under the Veil of Internal Conversion
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Heavy-atom effects on intramolecular singlet fission in a conjugated polymer
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